2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C72H61ClF3N9O6 — CID 158669236

About 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 158669236) has the molecular formula C72H61ClF3N9O6 and a molecular weight of 1240.78 g/mol. Its IUPAC name is 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• PubChem CID: 158669236
• Molecular Formula: C72H61ClF3N9O6
• Molecular Weight: 1240.78 g/mol
• Exact Mass: 1239.44
• IUPAC Name: 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• SMILES: Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2cn4ccccc4n2)CCO3)cc1.Cc1ccc(-c2ccc3c(c2)C(=O)NCCO3)cc1.ClCc1cn2ccccc2n1.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1
• InChI: InChI=1S/C24H18F3N3O2.C24H21N3O2.C16H15NO2.C8H7ClN2/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;1-17-5-7-18(8-6-17)19-9-10-22-21(14-19)24(28)27(12-13-29-22)16-20-15-26-11-3-2-4-23(26)25-20;1-11-2-4-12(5-3-11)13-6-7-15-14(10-13)16(18)17-8-9-19-15;9-5-7-6-11-4-2-1-3-8(11)10-7/h1-10,13-14H,11-12,15H2;2-11,14-15H,12-13,16H2,1H3;2-7,10H,8-9H2,1H3,(H,17,18);1-4,6H,5H2
• InChIKey: IDSWNTMOGGBZQT-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 149.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.78
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The IUPAC name of 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 158669236) is 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

What is the SMILES notation for 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The canonical SMILES for 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2cn4ccccc4n2)CCO3)cc1.Cc1ccc(-c2ccc3c(c2)C(=O)NCCO3)cc1.ClCc1cn2ccccc2n1.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1.

What is the InChIKey of 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The InChIKey is IDSWNTMOGGBZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2.C24H21N3O2.C16H15NO2.C8H7ClN2/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;1-17-5-7-18(8-6-17)19-9-10-22-21(14-19)24(28)27(12-13-29-22)16-20-15-26-11-3-2-4-23(26)25-20;1-11-2-4-12(5-3-11)13-6-7-15-14(10-13)16(18)17-8-9-19-15;9-5-7-6-11-4-2-1-3-8(11)10-7/h1-10,13-14H,11-12,15H2;2-11,14-15H,12-13,16H2,1H3;2-7,10H,8-9H2,1H3,(H,17,18);1-4,6H,5H2.

What are the key properties of 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 1240.78 g/mol, XLogP of 14.26, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)imidazo[1,2-a]pyridine;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 158669236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).